2-(4-chlorophenyl)-6-methylpyrimidine-4-carboxylic acid

• ChemBase ID: 242073
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: c1(nc(C(=O)O)cc(n1)C)c1ccc(cc1)Cl
• Canonical SMILES: Cc1nc(nc(c1)C(=O)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClN2O2/c1-7-6-10(12(16)17)15-11(14-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,16,17)
• InChIKey: CRDHWIYPFSAPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-6-methylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-6-methylpyrimidine-4-carboxylic acid
• Synonyms: 2-(4-chlorophenyl)-6-methylpyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD17384427
• PubChem SID: 164297983
• PubChem CID: 55114861

CALCULATED PROPERTIES

• Acid pKa: 3.6224868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1331736
• LogD (pH = 7.4): -0.29346514
• Log P: 3.1221943
• Molar Refractivity: 74.4139 cm^3
• Polarizability: 24.80269 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.413

Product Information

• Purity: 95%